Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2730
Common Name:	(+/-)-5-HEPE
Systematic Name:	(+/-)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid
RefMet Name:	5-HEPE
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.2195 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H30O3
InChIKey:	FTAGQROYQYQRHF-FCWZHQICSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6439678
LIPID MAPS ID:	LMFA03070027
CHEBI ID:	72801
HMDB ID:	HMDB0005081
Chemspider ID:	4944072
Marine Natural Products DB:	CMNPD11019
Plant Metabolite Hub(Pmhub):	MS000008761

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y